ethyl 4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C20H19N3O3 — CID 4894956

IUPACethyl 4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccc(O)cc1
InChIInChI=1S/C20H19N3O3/c1-3-26-19(25)17-12(2)21-20-22-15-6-4-5-7-16(15)23(20)18(17)13-8-10-14(24)11-9-13/h4-11,18,24H,3H2,1-2H3,(H,21,22)
InChIKeyZIPWSYBQDORAHA-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.59
Rot. Bonds3

About ethyl 4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl 4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 4894956) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID4894956
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Nameethyl 4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccc(O)cc1
InChIInChI=1S/C20H19N3O3/c1-3-26-19(25)17-12(2)21-20-22-15-6-4-5-7-16(15)23(20)18(17)13-8-10-14(24)11-9-13/h4-11,18,24H,3H2,1-2H3,(H,21,22)
InChIKeyZIPWSYBQDORAHA-UHFFFAOYSA-N
XLogP3.59
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 4894956) is ethyl 4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccc(O)cc1.
What is the InChIKey of ethyl 4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is ZIPWSYBQDORAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-3-26-19(25)17-12(2)21-20-22-15-6-4-5-7-16(15)23(20)18(17)13-8-10-14(24)11-9-13/h4-11,18,24H,3H2,1-2H3,(H,21,22).
What are the key properties of ethyl 4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl 4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 4894956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).